(2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide

C27H27IN6O2S — CID 98310630

About (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide

(2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 98310630) has the molecular formula C27H27IN6O2S and a molecular weight of 626.52 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
• PubChem CID: 98310630
• Molecular Formula: C27H27IN6O2S
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.10
• IUPAC Name: (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
• SMILES: COc1cccc(/C=N\NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1
• InChI: InChI=1S/C27H27IN6O2S/c1-18-14-21(28)12-13-24(18)29-17-25-31-33-27(34(25)22-9-5-4-6-10-22)37-19(2)26(35)32-30-16-20-8-7-11-23(15-20)36-3/h4-16,19,29H,17H2,1-3H3,(H,32,35)/b30-16-/t19-/m1/s1
• InChIKey: OTYTVPUDHOSGTC-OPLXADLCSA-N
• XLogP: 5.43
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?

The IUPAC name of (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide (CID 98310630) is (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N\NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1.

What is the InChIKey of (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?

The InChIKey is OTYTVPUDHOSGTC-OPLXADLCSA-N. The full InChI is InChI=1S/C27H27IN6O2S/c1-18-14-21(28)12-13-24(18)29-17-25-31-33-27(34(25)22-9-5-4-6-10-22)37-19(2)26(35)32-30-16-20-8-7-11-23(15-20)36-3/h4-16,19,29H,17H2,1-3H3,(H,32,35)/b30-16-/t19-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?

(2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 626.52 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 98310630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).